============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 8 1.000 5.737 -3.518 -3.800 -99.200 -91.000 HIS 10 0.900 10.505 0.691 3.296 -99.200 -91.000 PHE 22 1.000 -5.657 -8.858 -0.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A16 CYS 1 HA 0.00 0.07 0.17 -0.75 4.58 4.07 1av3A16 CYS 1 HB2 0.00 0.04 0.09 -0.04 2.97 3.05 1av3A16 CYS 1 HB3 0.00 -0.01 0.08 -0.04 2.97 3.00 1av3A16 ARG 2 H 0.00 0.46 0.03 -0.55 8.46 8.40 1av3A16 ARG 2 HA -0.00 0.11 0.50 -0.75 4.34 4.20 1av3A16 ARG 2 HB2 -0.00 0.12 -0.45 -0.04 1.90 1.54 1av3A16 ARG 2 HB3 -0.01 0.01 -0.08 -0.04 1.80 1.68 1av3A16 ARG 2 HG2 0.00 0.07 -0.04 -0.04 1.67 1.65 1av3A16 ARG 2 HG3 0.00 0.03 -0.08 -0.04 1.67 1.58 1av3A16 ARG 2 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.12 1av3A16 ARG 2 HD3 -0.01 -0.10 0.04 -0.04 3.22 3.11 1av3A16 ILE 3 H -0.01 0.13 0.10 -0.55 8.25 7.92 1av3A16 ILE 3 HA -0.00 0.21 0.40 -0.75 4.18 4.03 1av3A16 ILE 3 HB -0.01 0.03 0.10 -0.04 1.89 1.97 1av3A16 ILE 3 HG12 -0.01 0.07 0.08 -0.04 1.49 1.60 1av3A16 ILE 3 HG13 -0.01 -0.11 0.08 -0.04 1.21 1.13 1av3A16 ILE 3 HG23 -0.00 0.04 0.02 -0.04 0.93 0.94 1av3A16 ILE 3 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1av3A16 ASN 5 H -0.01 0.37 -0.33 -0.55 8.53 8.02 1av3A16 ASN 5 HA -0.01 0.08 0.20 -0.75 4.76 4.27 1av3A16 ASN 5 HB2 -0.03 0.01 0.06 -0.04 2.88 2.88 1av3A16 ASN 5 HB3 -0.02 0.01 0.06 -0.04 2.79 2.80 1av3A16 ASN 5 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1av3A16 ASN 5 HD22 -0.02 0.00 -0.07 -0.04 7.74 7.61 1av3A16 GLN 6 H -0.02 0.25 -0.64 -0.55 8.47 7.52 1av3A16 GLN 6 HA -0.03 0.07 0.47 -0.75 4.36 4.11 1av3A16 GLN 6 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.14 1av3A16 GLN 6 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 1av3A16 GLN 6 HG2 -0.02 0.02 -0.06 -0.04 2.40 2.30 1av3A16 GLN 6 HG3 -0.03 0.04 0.00 -0.04 2.39 2.37 1av3A16 GLN 6 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1av3A16 GLN 6 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1av3A16 LYS 7 H -0.05 0.11 0.23 -0.55 8.42 8.16 1av3A16 LYS 7 HA -0.14 0.21 0.60 -0.75 4.32 4.23 1av3A16 LYS 7 HB2 -0.07 -0.02 0.22 -0.04 1.87 1.96 1av3A16 LYS 7 HB3 -0.09 -0.06 0.23 -0.04 1.79 1.83 1av3A16 LYS 7 HG2 -0.08 -0.08 0.04 -0.04 1.46 1.30 1av3A16 LYS 7 HG3 -0.35 0.02 -0.08 -0.04 1.46 1.01 1av3A16 LYS 7 HD2 -0.11 -0.04 0.01 -0.04 1.69 1.51 1av3A16 LYS 7 HD3 -0.11 0.15 0.03 -0.04 1.68 1.70 1av3A16 LYS 7 HE2 -0.03 -0.07 0.06 -0.04 2.99 2.91 1av3A16 LYS 7 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1av3A16 CYS 8 H -0.21 0.29 0.21 -0.55 8.50 8.24 1av3A16 CYS 8 HA -0.26 0.06 0.75 -0.75 4.58 4.37 1av3A16 CYS 8 HB2 -0.03 0.22 0.08 -0.04 2.97 3.20 1av3A16 CYS 8 HB3 -0.06 -0.01 -0.17 -0.04 2.97 2.69 1av3A16 PHE 9 H 0.02 0.15 0.12 -0.55 8.34 8.07 1av3A16 PHE 9 HA 0.03 0.19 0.61 -0.75 4.62 4.69 1av3A16 PHE 9 HB2 0.05 -0.15 0.10 -0.04 3.15 3.11 1av3A16 PHE 9 HB3 0.04 0.01 0.12 -0.04 3.06 3.18 1av3A16 PHE 9 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 1av3A16 PHE 9 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1av3A16 PHE 9 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1av3A16 GLN 10 H 0.19 0.19 0.12 -0.55 8.47 8.42 1av3A16 GLN 10 HA 0.06 0.12 0.30 -0.75 4.36 4.08 1av3A16 GLN 10 HB2 0.09 -0.01 -0.02 -0.04 2.15 2.17 1av3A16 GLN 10 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1av3A16 GLN 10 HG2 0.10 -0.07 0.11 -0.04 2.40 2.50 1av3A16 GLN 10 HG3 0.04 0.01 0.03 -0.04 2.39 2.44 1av3A16 GLN 10 HE21 -0.00 0.11 -0.25 -0.04 6.97 6.78 1av3A16 GLN 10 HE22 0.00 -0.09 -0.04 -0.04 7.69 7.52 1av3A16 HIS 11 H 0.24 -0.14 -0.71 -0.55 8.41 7.26 1av3A16 HIS 11 HA 0.04 0.21 0.72 -0.75 4.63 4.84 1av3A16 HIS 11 HB2 0.03 -0.03 -0.02 -0.04 3.26 3.21 1av3A16 HIS 11 HB3 0.04 -0.02 -0.03 -0.04 3.20 3.15 1av3A16 HIS 11 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.91 1av3A16 HIS 11 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1av3A16 LEU 12 H 0.26 -0.10 -0.18 -0.55 8.37 7.80 1av3A16 LEU 12 HA 0.12 0.20 0.62 -0.75 4.35 4.54 1av3A16 LEU 12 HB2 0.35 -0.18 0.23 -0.04 1.64 2.00 1av3A16 LEU 12 HB3 0.17 0.05 0.15 -0.04 1.64 1.97 1av3A16 LEU 12 HG 0.19 -0.08 -0.16 -0.04 1.64 1.55 1av3A16 LEU 12 HD13 0.11 0.00 0.02 -0.04 0.93 1.02 1av3A16 LEU 12 HD23 0.10 0.03 -0.04 -0.04 0.89 0.95 1av3A16 ASP 13 H 0.04 0.40 -0.42 -0.55 8.40 7.87 1av3A16 ASP 13 HA 0.02 -0.02 0.37 -0.75 4.63 4.25 1av3A16 ASP 13 HB2 -0.00 0.09 0.03 -0.04 2.71 2.79 1av3A16 ASP 13 HB3 0.00 -0.15 -0.26 -0.04 2.70 2.25 1av3A16 ASP 14 H 0.02 0.28 0.15 -0.55 8.40 8.29 1av3A16 ASP 14 HA 0.01 0.19 0.57 -0.75 4.63 4.65 1av3A16 ASP 14 HB2 0.01 -0.01 0.04 -0.04 2.71 2.70 1av3A16 ASP 14 HB3 0.03 0.03 -0.00 -0.04 2.70 2.71 1av3A16 CYS 15 H 0.00 -0.03 -0.14 -0.55 8.50 7.78 1av3A16 CYS 15 HA -0.00 0.10 0.27 -0.75 4.58 4.19 1av3A16 CYS 15 HB2 -0.00 -0.21 -0.08 -0.04 2.97 2.64 1av3A16 CYS 15 HB3 -0.00 -0.05 0.07 -0.04 2.97 2.95 1av3A16 CYS 16 H -0.00 0.44 0.22 -0.55 8.50 8.61 1av3A16 CYS 16 HA 0.00 0.16 0.51 -0.75 4.58 4.50 1av3A16 CYS 16 HB2 -0.00 0.29 0.08 -0.04 2.97 3.31 1av3A16 CYS 16 HB3 -0.00 -0.09 0.03 -0.04 2.97 2.87 1av3A16 SER 17 H -0.00 -0.04 -0.07 -0.55 8.46 7.80 1av3A16 SER 17 HA -0.00 0.21 0.49 -0.75 4.49 4.43 1av3A16 SER 17 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 1av3A16 SER 17 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 1av3A16 ARG 18 H -0.00 -0.00 -0.95 -0.55 8.46 6.96 1av3A16 ARG 18 HA 0.00 0.04 -0.01 -0.75 4.34 3.61 1av3A16 ARG 18 HB2 -0.00 0.13 -0.11 -0.04 1.90 1.87 1av3A16 ARG 18 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.85 1av3A16 ARG 18 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1av3A16 ARG 18 HG3 -0.00 0.27 -0.18 -0.04 1.67 1.72 1av3A16 ARG 18 HD2 -0.00 -0.01 -0.44 -0.04 3.22 2.73 1av3A16 ARG 18 HD3 -0.00 -0.07 -0.13 -0.04 3.22 2.98 1av3A16 LYS 19 H 0.00 -0.12 -0.51 -0.55 8.42 7.24 1av3A16 LYS 19 HA 0.00 0.22 0.72 -0.75 4.32 4.51 1av3A16 LYS 19 HB2 0.00 -0.11 -0.15 -0.04 1.87 1.58 1av3A16 LYS 19 HB3 0.01 -0.04 -0.18 -0.04 1.79 1.53 1av3A16 LYS 19 HG2 0.00 0.00 -0.03 -0.04 1.46 1.39 1av3A16 LYS 19 HG3 -0.00 0.23 -0.32 -0.04 1.46 1.33 1av3A16 LYS 19 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.56 1av3A16 LYS 19 HD3 0.00 -0.06 -0.07 -0.04 1.68 1.51 1av3A16 LYS 19 HE2 -0.00 0.09 -0.04 -0.04 2.99 3.00 1av3A16 LYS 19 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1av3A16 CYS 20 H 0.01 0.30 -0.03 -0.55 8.50 8.23 1av3A16 CYS 20 HA 0.00 0.13 0.80 -0.75 4.58 4.76 1av3A16 CYS 20 HB2 0.02 -0.05 -0.33 -0.04 2.97 2.57 1av3A16 CYS 20 HB3 -0.02 0.25 -0.37 -0.04 2.97 2.79 1av3A16 ASN 21 H 0.03 0.37 0.00 -0.55 8.53 8.39 1av3A16 ASN 21 HA 0.01 0.11 0.38 -0.75 4.76 4.50 1av3A16 ASN 21 HB2 0.12 -0.11 0.11 -0.04 2.88 2.96 1av3A16 ASN 21 HB3 0.07 0.07 0.02 -0.04 2.79 2.90 1av3A16 ASN 21 HD21 0.07 0.05 -0.11 -0.04 7.03 7.00 1av3A16 ASN 21 HD22 0.08 -0.02 -0.05 -0.04 7.74 7.71 1av3A16 ARG 22 H -0.07 0.17 0.14 -0.55 8.46 8.15 1av3A16 ARG 22 HA -0.11 0.11 0.39 -0.75 4.34 3.97 1av3A16 ARG 22 HB2 -0.31 0.05 0.11 -0.04 1.90 1.71 1av3A16 ARG 22 HB3 -0.18 0.02 0.15 -0.04 1.80 1.76 1av3A16 ARG 22 HG2 -0.42 -0.12 0.07 -0.04 1.67 1.16 1av3A16 ARG 22 HG3 -1.58 0.06 -0.21 -0.04 1.67 -0.10 1av3A16 ARG 22 HD2 -0.33 0.02 -0.01 -0.04 3.22 2.86 1av3A16 ARG 22 HD3 -0.30 0.03 0.01 -0.04 3.22 2.91 1av3A16 PHE 23 H 0.02 0.02 -0.56 -0.55 8.34 7.27 1av3A16 PHE 23 HA -0.00 0.17 0.54 -0.75 4.62 4.58 1av3A16 PHE 23 HB2 -0.02 -0.03 -0.03 -0.04 3.15 3.03 1av3A16 PHE 23 HB3 -0.02 0.05 0.10 -0.04 3.06 3.15 1av3A16 PHE 23 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.22 1av3A16 PHE 23 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1av3A16 PHE 23 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1av3A16 ASN 24 H 0.00 0.27 -0.67 -0.55 8.53 7.58 1av3A16 ASN 24 HA -0.05 0.09 0.28 -0.75 4.76 4.33 1av3A16 ASN 24 HB2 -0.03 0.11 -0.16 -0.04 2.88 2.76 1av3A16 ASN 24 HB3 -0.29 -0.09 0.03 -0.04 2.79 2.40 1av3A16 ASN 24 HD21 0.03 -0.09 -0.34 -0.04 7.03 6.59 1av3A16 ASN 24 HD22 0.04 0.00 -0.02 -0.04 7.74 7.73 1av3A16 LYS 25 H 0.02 0.03 -0.35 -0.55 8.42 7.57 1av3A16 LYS 25 HA -0.08 0.04 0.55 -0.75 4.32 4.07 1av3A16 LYS 25 HB2 0.06 -0.12 -0.18 -0.04 1.87 1.59 1av3A16 LYS 25 HB3 -0.00 -0.03 -0.12 -0.04 1.79 1.60 1av3A16 LYS 25 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.26 1av3A16 LYS 25 HG3 -0.01 0.17 -0.26 -0.04 1.46 1.32 1av3A16 LYS 25 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1av3A16 LYS 25 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 1av3A16 LYS 25 HE2 0.04 0.13 -0.01 -0.04 2.99 3.11 1av3A16 LYS 25 HE3 0.00 -0.11 -0.04 -0.04 2.99 2.80 1av3A16 CYS 26 H -0.03 0.17 -0.20 -0.55 8.50 7.90 1av3A16 CYS 26 HA -0.01 0.16 0.53 -0.75 4.58 4.51 1av3A16 CYS 26 HB2 -0.02 -0.24 1.05 -0.04 2.97 3.73 1av3A16 CYS 26 HB3 -0.01 -0.17 -0.23 -0.04 2.97 2.51 1av3A16 VAL 27 H 0.00 0.25 0.07 -0.55 8.24 8.01 1av3A16 VAL 27 HA 0.01 0.18 0.55 -0.75 4.13 4.12 1av3A16 VAL 27 HB 0.01 0.06 -0.06 -0.04 2.12 2.09 1av3A16 VAL 27 HG13 0.01 0.01 -0.03 -0.04 0.97 0.93 1av3A16 VAL 27 HG23 0.02 0.02 -0.38 -0.04 0.95 0.57